3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol

C12H19NOS — CID 112678713

IUPAC3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
SMILESCCC(N)c1ccccc1SCCCO
InChIInChI=1S/C12H19NOS/c1-2-11(13)10-6-3-4-7-12(10)15-9-5-8-14/h3-4,6-7,11,14H,2,5,8-9,13H2,1H3
InChIKeyYMLJTNVNMFQUQV-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.57
Rot. Bonds6

About 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol

3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol (PubChem CID 112678713) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
PubChem CID112678713
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
SMILESCCC(N)c1ccccc1SCCCO
InChIInChI=1S/C12H19NOS/c1-2-11(13)10-6-3-4-7-12(10)15-9-5-8-14/h3-4,6-7,11,14H,2,5,8-9,13H2,1H3
InChIKeyYMLJTNVNMFQUQV-UHFFFAOYSA-N
XLogP2.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
CID 103960848
3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
1-[2-[2-(diethylamino)ethylsulfanyl]phenyl]propan-1-amine
CID 112678701
(1S)-1-(2-benzylsulfanylphenyl)propan-1-amine
CID 103959471
(1S)-1-(2-methylsulfanylphenyl)propan-1-amine
CID 103663388
1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
CID 112678521
(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
CID 103960769
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
2-[2-[(1S)-1-aminopropyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 103959543
5-[2-[(1S)-1-aminopropyl]phenoxy]pentan-1-ol
CID 78933156
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
CID 66115181

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol (CID 112678713) is 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol is CCC(N)c1ccccc1SCCCO.
What is the InChIKey of 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is YMLJTNVNMFQUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-11(13)10-6-3-4-7-12(10)15-9-5-8-14/h3-4,6-7,11,14H,2,5,8-9,13H2,1H3.
What are the key properties of 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol?
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 112678713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).